Deliquinone
IUPAC name: (2)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione
CAS Number: CID_100927704
Class: Ketone
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 37 |
เห็ดหล่มขาว |
milk-white russula |
Russula delica Fr. |
Russulaceae |
2D Structure
Compound Properties
SMILES
OCCC1=C(C)C(=O)C2=C(C1=O)C[C@](C2)(C)CO
Physicochemical Properties
| Formula |
C14H18O4 |
| Molecular wieght(g/mol) |
250.29 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.57 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
66.70 |
| TPSA (square Angstrom) |
74.60 |
Lipophilicity
| iLOGP |
1.97 |
| XLOGP3 |
0.27 |
| WLOGP |
0.93 |
| MLOGP |
0.46 |
| Silicos-IT LOGP |
2.67 |
| Consensus LOGP |
1.26 |
Water Solubility
| ESOL |
|
| LogS |
-1.36 |
Solubility(mg/ml) |
1.08E+01 |
Solubility(mol/l) |
4.33E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.40 |
Solubility(mg/ml) |
1.00E+01 |
Solubility(mol/l) |
4.00E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.93 |
Solubility(mg/ml) |
2.95E-01 |
Solubility(mol/l) |
1.18E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.64 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
3.89 |
